(1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine

C13H15N2O4P — CID 163586771

IUPAC(1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine
SMILESC=C/C=C\NP(=O)(C=C)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N2O4P/c1-3-5-10-14-20(18,4-2)19-11-12-8-6-7-9-13(12)15(16)17/h3-10H,1-2,11H2,(H,14,18)/b10-5-
InChIKeyGMCZYNFEFJJKFU-YHYXMXQVSA-N
MW294.25 g/mol
LogP3.74
Rot. Bonds8

About (1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine

(1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine (PubChem CID 163586771) has the molecular formula C13H15N2O4P and a molecular weight of 294.25 g/mol. Its IUPAC name is (1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine
PubChem CID163586771
Molecular FormulaC13H15N2O4P
Molecular Weight294.25 g/mol
Exact Mass294.08
IUPAC Name(1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine
SMILESC=C/C=C\NP(=O)(C=C)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N2O4P/c1-3-5-10-14-20(18,4-2)19-11-12-8-6-7-9-13(12)15(16)17/h3-10H,1-2,11H2,(H,14,18)/b10-5-
InChIKeyGMCZYNFEFJJKFU-YHYXMXQVSA-N
XLogP3.74
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine
CID 135055739
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
2-(2-nitrophenyl)ethyl hydrogen phosphate
CID 173144888
CID 70518254
CID 70518254
3-(2-nitrophenyl)propyl prop-2-enoate
CID 70496530
(2-nitrophenyl)methoxymethanamine
CID 175012109
(2-nitrophenyl)methyl sulfite
CID 89385987
(2-nitrophenyl)methyl carbamate
CID 21490181
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine?
The IUPAC name of (1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine (CID 163586771) is (1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine.
What is the SMILES notation for (1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine?
The canonical SMILES for (1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine is C=C/C=C\NP(=O)(C=C)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine?
The InChIKey is GMCZYNFEFJJKFU-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H15N2O4P/c1-3-5-10-14-20(18,4-2)19-11-12-8-6-7-9-13(12)15(16)17/h3-10H,1-2,11H2,(H,14,18)/b10-5-.
What are the key properties of (1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine?
(1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine has a molecular weight of 294.25 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine is sourced from PubChem (CID 163586771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).