benzyl carbamate;(2-nitrophenyl)-phenylmethanone

C21H18N2O5 — CID 175296200

IUPACbenzyl carbamate;(2-nitrophenyl)-phenylmethanone
SMILESNC(=O)OCc1ccccc1.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C8H9NO2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;9-8(10)11-6-7-4-2-1-3-5-7/h1-9H;1-5H,6H2,(H2,9,10)
InChIKeyKQONCFCJCYDINT-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.11
Rot. Bonds5

About benzyl carbamate;(2-nitrophenyl)-phenylmethanone

benzyl carbamate;(2-nitrophenyl)-phenylmethanone (PubChem CID 175296200) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is benzyl carbamate;(2-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Namebenzyl carbamate;(2-nitrophenyl)-phenylmethanone
PubChem CID175296200
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namebenzyl carbamate;(2-nitrophenyl)-phenylmethanone
SMILESNC(=O)OCc1ccccc1.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C8H9NO2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;9-8(10)11-6-7-4-2-1-3-5-7/h1-9H;1-5H,6H2,(H2,9,10)
InChIKeyKQONCFCJCYDINT-UHFFFAOYSA-N
XLogP4.11
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 174458714
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne
CID 174938163
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
isothiocyanic acid;(2-nitrophenyl)-phenylmethanone
CID 174455888

Frequently Asked Questions

What is the IUPAC name of benzyl carbamate;(2-nitrophenyl)-phenylmethanone?
The IUPAC name of benzyl carbamate;(2-nitrophenyl)-phenylmethanone (CID 175296200) is benzyl carbamate;(2-nitrophenyl)-phenylmethanone.
What is the SMILES notation for benzyl carbamate;(2-nitrophenyl)-phenylmethanone?
The canonical SMILES for benzyl carbamate;(2-nitrophenyl)-phenylmethanone is NC(=O)OCc1ccccc1.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of benzyl carbamate;(2-nitrophenyl)-phenylmethanone?
The InChIKey is KQONCFCJCYDINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C8H9NO2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;9-8(10)11-6-7-4-2-1-3-5-7/h1-9H;1-5H,6H2,(H2,9,10).
What are the key properties of benzyl carbamate;(2-nitrophenyl)-phenylmethanone?
benzyl carbamate;(2-nitrophenyl)-phenylmethanone has a molecular weight of 378.38 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamate;(2-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 175296200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).