(2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate

C16H16N2O6 — CID 132556756

IUPAC(2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(C(O)CO)cc1)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6/c19-9-15(20)11-5-7-13(8-6-11)17-16(21)24-10-12-3-1-2-4-14(12)18(22)23/h1-8,15,19-20H,9-10H2,(H,17,21)
InChIKeyZUYUTAFSYNYIHE-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.37
Rot. Bonds6

About (2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate

(2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate (PubChem CID 132556756) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is (2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate
PubChem CID132556756
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(C(O)CO)cc1)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6/c19-9-15(20)11-5-7-13(8-6-11)17-16(21)24-10-12-3-1-2-4-14(12)18(22)23/h1-8,15,19-20H,9-10H2,(H,17,21)
InChIKeyZUYUTAFSYNYIHE-UHFFFAOYSA-N
XLogP2.37
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.37
H-Bond Donors ≤ 53
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

(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
CID 90355387
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CID 70483540
(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
(2-nitrophenyl)methyl carbamate
CID 21490181
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 175958630
(2-nitrophenyl)methyl deuteriophosphanylformate
CID 59423019
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 24807702
N-(4-anilinophenyl)-2-(2-nitrophenyl)acetamide
CID 887556

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate?
The IUPAC name of (2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate (CID 132556756) is (2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate.
What is the SMILES notation for (2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate?
The canonical SMILES for (2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate is O=C(Nc1ccc(C(O)CO)cc1)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate?
The InChIKey is ZUYUTAFSYNYIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-9-15(20)11-5-7-13(8-6-11)17-16(21)24-10-12-3-1-2-4-14(12)18(22)23/h1-8,15,19-20H,9-10H2,(H,17,21).
What are the key properties of (2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate?
(2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate has a molecular weight of 332.31 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate is sourced from PubChem (CID 132556756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).