azane;carbamic acid;(2-nitrophenyl)-phenylmethanone

C14H15N3O5 — CID 174845274

IUPACazane;carbamic acid;(2-nitrophenyl)-phenylmethanone
SMILESN.NC(=O)O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.CH3NO2.H3N/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2-1(3)4;/h1-9H;2H2,(H,3,4);1H3
InChIKeyISCGPKMQSCGQPC-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.61
Rot. Bonds3

About azane;carbamic acid;(2-nitrophenyl)-phenylmethanone

azane;carbamic acid;(2-nitrophenyl)-phenylmethanone (PubChem CID 174845274) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is azane;carbamic acid;(2-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Nameazane;carbamic acid;(2-nitrophenyl)-phenylmethanone
PubChem CID174845274
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Nameazane;carbamic acid;(2-nitrophenyl)-phenylmethanone
SMILESN.NC(=O)O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.CH3NO2.H3N/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2-1(3)4;/h1-9H;2H2,(H,3,4);1H3
InChIKeyISCGPKMQSCGQPC-UHFFFAOYSA-N
XLogP2.61
TPSA158.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.61
H-Bond Donors ≤ 53
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

acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
isothiocyanic acid;(2-nitrophenyl)-phenylmethanone
CID 174455888
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
benzyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 175296200
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 174458714
acetamide;(4-chlorophenyl)-(2-nitrophenyl)methanone
CID 70358542

Frequently Asked Questions

What is the IUPAC name of azane;carbamic acid;(2-nitrophenyl)-phenylmethanone?
The IUPAC name of azane;carbamic acid;(2-nitrophenyl)-phenylmethanone (CID 174845274) is azane;carbamic acid;(2-nitrophenyl)-phenylmethanone.
What is the SMILES notation for azane;carbamic acid;(2-nitrophenyl)-phenylmethanone?
The canonical SMILES for azane;carbamic acid;(2-nitrophenyl)-phenylmethanone is N.NC(=O)O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of azane;carbamic acid;(2-nitrophenyl)-phenylmethanone?
The InChIKey is ISCGPKMQSCGQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.CH3NO2.H3N/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2-1(3)4;/h1-9H;2H2,(H,3,4);1H3.
What are the key properties of azane;carbamic acid;(2-nitrophenyl)-phenylmethanone?
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone has a molecular weight of 305.29 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;carbamic acid;(2-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174845274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).