2-nitroheptanoic acid

C7H13NO4 — CID 22237024

IUPAC2-nitroheptanoic acid
SMILESCCCCCC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C7H13NO4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)
InChIKeySKNSLRFZQRDYJA-UHFFFAOYSA-N
MW175.18 g/mol
LogP1.30
Rot. Bonds6

About 2-nitroheptanoic acid

2-nitroheptanoic acid (PubChem CID 22237024) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 2-nitroheptanoic acid.

Molecular Properties

Compound Name2-nitroheptanoic acid
PubChem CID22237024
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name2-nitroheptanoic acid
SMILESCCCCCC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C7H13NO4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)
InChIKeySKNSLRFZQRDYJA-UHFFFAOYSA-N
XLogP1.30
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nitrohexanoic acid
CID 57436977
4-nitrononan-3-one
CID 13140430
10-nitrooctadecan-9-one
CID 174715744
azanium 5-nitrododecan-4-one
CID 21447408
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
CID 89405287
trilithium;2-octylpropanedioic acid;borate
CID 175907806
N,N-diethyl-2-nitrohexanamide
CID 15581421

Frequently Asked Questions

What is the IUPAC name of 2-nitroheptanoic acid?
The IUPAC name of 2-nitroheptanoic acid (CID 22237024) is 2-nitroheptanoic acid.
What is the SMILES notation for 2-nitroheptanoic acid?
The canonical SMILES for 2-nitroheptanoic acid is CCCCCC(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitroheptanoic acid?
The InChIKey is SKNSLRFZQRDYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-nitroheptanoic acid?
2-nitroheptanoic acid has a molecular weight of 175.18 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroheptanoic acid is sourced from PubChem (CID 22237024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).