(3E)-2-chloro-3-nitrohepta-1,3-diene

C7H10ClNO2 — CID 163594264

IUPAC(3E)-2-chloro-3-nitrohepta-1,3-diene
SMILESC=C(Cl)/C(=C\CCC)[N+](=O)[O-]
InChIInChI=1S/C7H10ClNO2/c1-3-4-5-7(6(2)8)9(10)11/h5H,2-4H2,1H3/b7-5+
InChIKeyGSBCCBAGJVCYIL-FNORWQNLSA-N
MW175.61 g/mol
LogP2.70
Rot. Bonds4

About (3E)-2-chloro-3-nitrohepta-1,3-diene

(3E)-2-chloro-3-nitrohepta-1,3-diene (PubChem CID 163594264) has the molecular formula C7H10ClNO2 and a molecular weight of 175.61 g/mol. Its IUPAC name is (3E)-2-chloro-3-nitrohepta-1,3-diene.

Molecular Properties

Compound Name(3E)-2-chloro-3-nitrohepta-1,3-diene
PubChem CID163594264
Molecular FormulaC7H10ClNO2
Molecular Weight175.61 g/mol
Exact Mass175.04
IUPAC Name(3E)-2-chloro-3-nitrohepta-1,3-diene
SMILESC=C(Cl)/C(=C\CCC)[N+](=O)[O-]
InChIInChI=1S/C7H10ClNO2/c1-3-4-5-7(6(2)8)9(10)11/h5H,2-4H2,1H3/b7-5+
InChIKeyGSBCCBAGJVCYIL-FNORWQNLSA-N
XLogP2.70
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.61
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

ethane;ethene;(E)-3-nitrohept-3-ene
CID 143326374
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(Z)-1-chloro-1-nitrohept-1-ene
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(2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol
CID 176961637
(3Z,5E)-5-nitronona-3,5-diene
CID 163823768
pent-1-ene nitrate
CID 18787917
(E)-2-chlorohex-2-ene
CID 19796923
2-nitropent-2-enoic acid
CID 150880149
(3E)-3-chlorohepta-1,3-diene
CID 88589148
1-bromo-1-chloropent-1-ene
CID 535956
(2E,4E)-3-nitrohepta-2,4-dien-4-amine
CID 142131610
2-chlorohex-2-en-1-ol
CID 130125414

Frequently Asked Questions

What is the IUPAC name of (3E)-2-chloro-3-nitrohepta-1,3-diene?
The IUPAC name of (3E)-2-chloro-3-nitrohepta-1,3-diene (CID 163594264) is (3E)-2-chloro-3-nitrohepta-1,3-diene.
What is the SMILES notation for (3E)-2-chloro-3-nitrohepta-1,3-diene?
The canonical SMILES for (3E)-2-chloro-3-nitrohepta-1,3-diene is C=C(Cl)/C(=C\CCC)[N+](=O)[O-].
What is the InChIKey of (3E)-2-chloro-3-nitrohepta-1,3-diene?
The InChIKey is GSBCCBAGJVCYIL-FNORWQNLSA-N. The full InChI is InChI=1S/C7H10ClNO2/c1-3-4-5-7(6(2)8)9(10)11/h5H,2-4H2,1H3/b7-5+.
What are the key properties of (3E)-2-chloro-3-nitrohepta-1,3-diene?
(3E)-2-chloro-3-nitrohepta-1,3-diene has a molecular weight of 175.61 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-chloro-3-nitrohepta-1,3-diene is sourced from PubChem (CID 163594264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).