(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine

C7H9ClN2O2 — CID 121279012

IUPAC(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine
SMILESC=C(N)/C(=C(Cl)\C=C/C)[N+](=O)[O-]
InChIInChI=1S/C7H9ClN2O2/c1-3-4-6(8)7(5(2)9)10(11)12/h3-4H,2,9H2,1H3/b4-3-,7-6-
InChIKeyHZBKKXRTABMXIR-CWWKMNTPSA-N
MW188.61 g/mol
LogP1.76
Rot. Bonds3

About (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine

(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine (PubChem CID 121279012) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine
PubChem CID121279012
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine
SMILESC=C(N)/C(=C(Cl)\C=C/C)[N+](=O)[O-]
InChIInChI=1S/C7H9ClN2O2/c1-3-4-6(8)7(5(2)9)10(11)12/h3-4H,2,9H2,1H3/b4-3-,7-6-
InChIKeyHZBKKXRTABMXIR-CWWKMNTPSA-N
XLogP1.76
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.76
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

(3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene
CID 126487921
(2Z,4E)-3-nitrohexa-2,4-diene
CID 171376745
but-2-enoyl chloride;2-methylprop-2-enamide
CID 174791232
(3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane
CID 142874828
(3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine
CID 90399160
(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene
CID 143769557
(3Z)-2-chloro-5-nitrohexa-1,3,5-triene
CID 143594332
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane
CID 142091501
ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
CID 143537704
2-chloropenta-1,3-diene;pent-3-en-2-one
CID 163430879
(2E,5E)-3-chlorohepta-2,5-dien-4-one
CID 131345605

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine?
The IUPAC name of (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine (CID 121279012) is (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine?
The canonical SMILES for (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine is C=C(N)/C(=C(Cl)\C=C/C)[N+](=O)[O-].
What is the InChIKey of (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine?
The InChIKey is HZBKKXRTABMXIR-CWWKMNTPSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-3-4-6(8)7(5(2)9)10(11)12/h3-4H,2,9H2,1H3/b4-3-,7-6-.
What are the key properties of (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine?
(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine has a molecular weight of 188.61 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine is sourced from PubChem (CID 121279012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).