(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine

C6H7ClN2O2 — CID 152810151

IUPAC(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine
SMILESC=C/C=C(N)\C(=C\Cl)[N+](=O)[O-]
InChIInChI=1S/C6H7ClN2O2/c1-2-3-5(8)6(4-7)9(10)11/h2-4H,1,8H2/b5-3+,6-4-
InChIKeySQLRXTWPBLABGE-UZNMPDEFSA-N
MW174.59 g/mol
LogP1.37
Rot. Bonds3

About (1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine

(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine (PubChem CID 152810151) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is (1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine
PubChem CID152810151
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine
SMILESC=C/C=C(N)\C(=C\Cl)[N+](=O)[O-]
InChIInChI=1S/C6H7ClN2O2/c1-2-3-5(8)6(4-7)9(10)11/h2-4H,1,8H2/b5-3+,6-4-
InChIKeySQLRXTWPBLABGE-UZNMPDEFSA-N
XLogP1.37
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 51.37
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

(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine
CID 170765028
(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene
CID 143929994
(3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine
CID 90399160
(2Z)-2-aminopenta-2,4-dienamide
CID 88558803
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046
(2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol
CID 143808587
(3E)-2-chlorohexa-1,3,5-trien-3-amine
CID 156824437
(3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one
CID 135141230
(3E)-4-bromo-5-nitropenta-1,3-diene
CID 118219089
(2E,4E)-4-bromohepta-2,4,6-trien-3-amine
CID 135198890
(2E,4E)-3-nitrohepta-2,4-dien-4-amine
CID 142131610
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine?
The IUPAC name of (1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine (CID 152810151) is (1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine.
What is the SMILES notation for (1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine?
The canonical SMILES for (1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine is C=C/C=C(N)\C(=C\Cl)[N+](=O)[O-].
What is the InChIKey of (1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine?
The InChIKey is SQLRXTWPBLABGE-UZNMPDEFSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c1-2-3-5(8)6(4-7)9(10)11/h2-4H,1,8H2/b5-3+,6-4-.
What are the key properties of (1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine?
(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine has a molecular weight of 174.59 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine is sourced from PubChem (CID 152810151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).