(3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine

C5H7N3O2 — CID 90399160

IUPAC(3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine
SMILESC=N/C=C(\C(=C)N)[N+](=O)[O-]
InChIInChI=1S/C5H7N3O2/c1-4(6)5(3-7-2)8(9)10/h3H,1-2,6H2/b5-3+
InChIKeyUOYHFBFGOYNZHT-HWKANZROSA-N
MW141.13 g/mol
LogP0.28
Rot. Bonds3

About (3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine

(3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine (PubChem CID 90399160) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is (3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine
PubChem CID90399160
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name(3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine
SMILESC=N/C=C(\C(=C)N)[N+](=O)[O-]
InChIInChI=1S/C5H7N3O2/c1-4(6)5(3-7-2)8(9)10/h3H,1-2,6H2/b5-3+
InChIKeyUOYHFBFGOYNZHT-HWKANZROSA-N
XLogP0.28
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-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

(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine
CID 152810151
2-(1-nitroethenyl)guanidine
CID 88730130
(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine
CID 121279012
(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine
CID 170765028
(2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid
CID 156802386
(3E)-4-nitrohexa-1,3,5-trien-2-amine
CID 142104623
(Z)-2-amino-3-(methylideneamino)-1-phosphanylprop-2-en-1-one
CID 161415008
(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene
CID 143929994
2-nitrobuta-1,3-diene
CID 12591973
N-methylidenehydroxylamine;nitric acid
CID 88514095
(E)-4-nitrohex-3-en-3-amine
CID 102061300
(2E,4E)-3-nitrohepta-2,4-dien-4-amine
CID 142131610

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine?
The IUPAC name of (3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine (CID 90399160) is (3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine?
The canonical SMILES for (3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine is C=N/C=C(\C(=C)N)[N+](=O)[O-].
What is the InChIKey of (3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine?
The InChIKey is UOYHFBFGOYNZHT-HWKANZROSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-4(6)5(3-7-2)8(9)10/h3H,1-2,6H2/b5-3+.
What are the key properties of (3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine?
(3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine has a molecular weight of 141.13 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine is sourced from PubChem (CID 90399160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).