(2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate

C29H28N4O8 — CID 163988928

IUPAC(2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate
SMILESO=C(NC1=CC=C(CC2=CC=C(NC(=O)OCc3ccccc3[N+](=O)[O-])CC2)CC1)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H28N4O8/c34-28(40-18-22-5-1-3-7-26(22)32(36)37)30-24-13-9-20(10-14-24)17-21-11-15-25(16-12-21)31-29(35)41-19-23-6-2-4-8-27(23)33(38)39/h1-9,11,13,15H,10,12,14,16-19H2,(H,30,34)(H,31,35)
InChIKeyTYVLGEPQVSJOKO-UHFFFAOYSA-N
MW560.56 g/mol
LogP6.25
Rot. Bonds10

About (2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate

(2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate (PubChem CID 163988928) has the molecular formula C29H28N4O8 and a molecular weight of 560.56 g/mol. Its IUPAC name is (2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate
PubChem CID163988928
Molecular FormulaC29H28N4O8
Molecular Weight560.56 g/mol
Exact Mass560.19
IUPAC Name(2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate
SMILESO=C(NC1=CC=C(CC2=CC=C(NC(=O)OCc3ccccc3[N+](=O)[O-])CC2)CC1)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H28N4O8/c34-28(40-18-22-5-1-3-7-26(22)32(36)37)30-24-13-9-20(10-14-24)17-21-11-15-25(16-12-21)31-29(35)41-19-23-6-2-4-8-27(23)33(38)39/h1-9,11,13,15H,10,12,14,16-19H2,(H,30,34)(H,31,35)
InChIKeyTYVLGEPQVSJOKO-UHFFFAOYSA-N
XLogP6.25
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 132556756
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2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
CID 90355387
(2-nitrophenyl)methyl deuteriophosphanylformate
CID 59423019
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 175958630
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate?
The IUPAC name of (2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate (CID 163988928) is (2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate.
What is the SMILES notation for (2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate?
The canonical SMILES for (2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate is O=C(NC1=CC=C(CC2=CC=C(NC(=O)OCc3ccccc3[N+](=O)[O-])CC2)CC1)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate?
The InChIKey is TYVLGEPQVSJOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O8/c34-28(40-18-22-5-1-3-7-26(22)32(36)37)30-24-13-9-20(10-14-24)17-21-11-15-25(16-12-21)31-29(35)41-19-23-6-2-4-8-27(23)33(38)39/h1-9,11,13,15H,10,12,14,16-19H2,(H,30,34)(H,31,35).
What are the key properties of (2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate?
(2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate has a molecular weight of 560.56 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate is sourced from PubChem (CID 163988928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).