N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide

C10H10N4O3 — CID 69437134

IUPACN-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide
SMILESNC(N)=NC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O3/c11-10(12)13-9(15)5-4-7-2-1-3-8(6-7)14(16)17/h1-6H,(H4,11,12,13,15)
InChIKeyMHTGKDXWKXQUAQ-UHFFFAOYSA-N
MW234.22 g/mol
LogP0.41
Rot. Bonds3

About N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide

N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 69437134) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID69437134
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC NameN-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide
SMILESNC(N)=NC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O3/c11-10(12)13-9(15)5-4-7-2-1-3-8(6-7)14(16)17/h1-6H,(H4,11,12,13,15)
InChIKeyMHTGKDXWKXQUAQ-UHFFFAOYSA-N
XLogP0.41
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitrophenyl)prop-2-enamide
CID 692292
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide
CID 69436299
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
1-(2-aminophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 72956833
(E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 101015152
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide (CID 69437134) is N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide is NC(N)=NC(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is MHTGKDXWKXQUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c11-10(12)13-9(15)5-4-7-2-1-3-8(6-7)14(16)17/h1-6H,(H4,11,12,13,15).
What are the key properties of N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide?
N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 234.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 69437134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).