(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate

C21H23N3O6 — CID 87561557

IUPAC(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])N(Cc1ccccc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C21H23N3O6/c25-21(30-15-17-9-5-7-13-20(17)24(28)29)22(18-10-2-1-3-11-18)14-16-8-4-6-12-19(16)23(26)27/h4-9,12-13,18H,1-3,10-11,14-15H2
InChIKeyCTGNROCIHGWVSX-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.97
Rot. Bonds7

About (2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate

(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate (PubChem CID 87561557) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate
PubChem CID87561557
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])N(Cc1ccccc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C21H23N3O6/c25-21(30-15-17-9-5-7-13-20(17)24(28)29)22(18-10-2-1-3-11-18)14-16-8-4-6-12-19(16)23(26)27/h4-9,12-13,18H,1-3,10-11,14-15H2
InChIKeyCTGNROCIHGWVSX-UHFFFAOYSA-N
XLogP4.97
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride
CID 18677697
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CID 55316063
benzyl N-cyclohexyl-N-(nitromethyl)carbamate
CID 100967512
2-[cyclohexyl-[2-(2-nitrophenyl)ethyl]amino]ethanol
CID 63062306
(2-nitrophenyl)methyl carbamate
CID 21490181
tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 58885060
1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
(2-nitrophenyl)methyl deuteriophosphanylformate
CID 59423019
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
N-[(2-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650499
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CID 87193432

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate?
The IUPAC name of (2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate (CID 87561557) is (2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate.
What is the SMILES notation for (2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate?
The canonical SMILES for (2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate is O=C(OCc1ccccc1[N+](=O)[O-])N(Cc1ccccc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of (2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate?
The InChIKey is CTGNROCIHGWVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c25-21(30-15-17-9-5-7-13-20(17)24(28)29)22(18-10-2-1-3-11-18)14-16-8-4-6-12-19(16)23(26)27/h4-9,12-13,18H,1-3,10-11,14-15H2.
What are the key properties of (2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate?
(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate has a molecular weight of 413.43 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 87561557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).