(2-nitrophenyl) N,N-dibenzylcarbamate

C21H18N2O4 — CID 11739953

IUPAC(2-nitrophenyl) N,N-dibenzylcarbamate
SMILESO=C(Oc1ccccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H18N2O4/c24-21(27-20-14-8-7-13-19(20)23(25)26)22(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKeyANQOFHLXZXMCIN-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.80
Rot. Bonds6

About (2-nitrophenyl) N,N-dibenzylcarbamate

(2-nitrophenyl) N,N-dibenzylcarbamate (PubChem CID 11739953) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (2-nitrophenyl) N,N-dibenzylcarbamate.

Molecular Properties

Compound Name(2-nitrophenyl) N,N-dibenzylcarbamate
PubChem CID11739953
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(2-nitrophenyl) N,N-dibenzylcarbamate
SMILESO=C(Oc1ccccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H18N2O4/c24-21(27-20-14-8-7-13-19(20)23(25)26)22(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKeyANQOFHLXZXMCIN-UHFFFAOYSA-N
XLogP4.80
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) N,N-dibenzylcarbamate?
The IUPAC name of (2-nitrophenyl) N,N-dibenzylcarbamate (CID 11739953) is (2-nitrophenyl) N,N-dibenzylcarbamate.
What is the SMILES notation for (2-nitrophenyl) N,N-dibenzylcarbamate?
The canonical SMILES for (2-nitrophenyl) N,N-dibenzylcarbamate is O=C(Oc1ccccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2-nitrophenyl) N,N-dibenzylcarbamate?
The InChIKey is ANQOFHLXZXMCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-21(27-20-14-8-7-13-19(20)23(25)26)22(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14H,15-16H2.
What are the key properties of (2-nitrophenyl) N,N-dibenzylcarbamate?
(2-nitrophenyl) N,N-dibenzylcarbamate has a molecular weight of 362.39 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) N,N-dibenzylcarbamate is sourced from PubChem (CID 11739953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).