(2E,4E)-3-nitrohepta-2,4-dien-4-amine

C7H12N2O2 — CID 142131610

IUPAC(2E,4E)-3-nitrohepta-2,4-dien-4-amine
SMILESC/C=C(C(\N)=C/CC)/[N+](=O)[O-]
InChIInChI=1S/C7H12N2O2/c1-3-5-6(8)7(4-2)9(10)11/h4-5H,3,8H2,1-2H3/b6-5+,7-4+
InChIKeyWDNAUPPYAGIKED-HVUXDCMCSA-N
MW156.18 g/mol
LogP1.42
Rot. Bonds3

About (2E,4E)-3-nitrohepta-2,4-dien-4-amine

(2E,4E)-3-nitrohepta-2,4-dien-4-amine (PubChem CID 142131610) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is (2E,4E)-3-nitrohepta-2,4-dien-4-amine.

Molecular Properties

Compound Name(2E,4E)-3-nitrohepta-2,4-dien-4-amine
PubChem CID142131610
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name(2E,4E)-3-nitrohepta-2,4-dien-4-amine
SMILESC/C=C(C(\N)=C/CC)/[N+](=O)[O-]
InChIInChI=1S/C7H12N2O2/c1-3-5-6(8)7(4-2)9(10)11/h4-5H,3,8H2,1-2H3/b6-5+,7-4+
InChIKeyWDNAUPPYAGIKED-HVUXDCMCSA-N
XLogP1.42
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-nitrohepta-2,4-diene
CID 91460463
2-nitropent-2-enoic acid
CID 150880149
(Z)-2-aminopent-2-enamide
CID 19089602
(3E)-2-methylhexa-1,3-dien-3-amine
CID 130242711
(E)-2-nitropent-2-en-1-ol
CID 6509824
2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide
CID 155299478
(Z)-5-methylidenehept-3-en-4-amine
CID 162685549
(E)-2-amino-N-methylpent-2-enamide
CID 166472406
methyl (Z)-2-nitrobut-2-enoate
CID 12572507
(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine
CID 170765028
(2Z,4E)-2,4-difluoro-3-nitrohepta-2,4-diene
CID 144607728
(Z)-2-nitrobut-2-en-1-amine
CID 102061295

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-nitrohepta-2,4-dien-4-amine?
The IUPAC name of (2E,4E)-3-nitrohepta-2,4-dien-4-amine (CID 142131610) is (2E,4E)-3-nitrohepta-2,4-dien-4-amine.
What is the SMILES notation for (2E,4E)-3-nitrohepta-2,4-dien-4-amine?
The canonical SMILES for (2E,4E)-3-nitrohepta-2,4-dien-4-amine is C/C=C(C(\N)=C/CC)/[N+](=O)[O-].
What is the InChIKey of (2E,4E)-3-nitrohepta-2,4-dien-4-amine?
The InChIKey is WDNAUPPYAGIKED-HVUXDCMCSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-3-5-6(8)7(4-2)9(10)11/h4-5H,3,8H2,1-2H3/b6-5+,7-4+.
What are the key properties of (2E,4E)-3-nitrohepta-2,4-dien-4-amine?
(2E,4E)-3-nitrohepta-2,4-dien-4-amine has a molecular weight of 156.18 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-nitrohepta-2,4-dien-4-amine is sourced from PubChem (CID 142131610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).