(2S,3R)-2-methyl-3-(nitromethyl)heptanal

C9H17NO3 — CID 134999623

IUPAC(2S,3R)-2-methyl-3-(nitromethyl)heptanal
SMILESCCCC[C@@H](C[N+](=O)[O-])[C@H](C)C=O
InChIInChI=1S/C9H17NO3/c1-3-4-5-9(6-10(12)13)8(2)7-11/h7-9H,3-6H2,1-2H3/t8-,9+/m1/s1
InChIKeyAPCDRJOPOBZCLM-BDAKNGLRSA-N
MW187.24 g/mol
LogP1.90
Rot. Bonds7

About (2S,3R)-2-methyl-3-(nitromethyl)heptanal

(2S,3R)-2-methyl-3-(nitromethyl)heptanal (PubChem CID 134999623) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-(nitromethyl)heptanal.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-(nitromethyl)heptanal
PubChem CID134999623
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S,3R)-2-methyl-3-(nitromethyl)heptanal
SMILESCCCC[C@@H](C[N+](=O)[O-])[C@H](C)C=O
InChIInChI=1S/C9H17NO3/c1-3-4-5-9(6-10(12)13)8(2)7-11/h7-9H,3-6H2,1-2H3/t8-,9+/m1/s1
InChIKeyAPCDRJOPOBZCLM-BDAKNGLRSA-N
XLogP1.90
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-Methyl-4-nitrooctanal
CID 44460643
(2R,3R)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 12164845
(2S,3S)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 58500190
5-Methyl-3-(nitromethyl)hexanal
CID 74350093
3-(Nitromethyl)heptanal
CID 135060281
3-(1-Nitroethyl)hexanal
CID 140009592
(1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde
CID 11183236
cis-(1S,2R)-1-ethyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 25105413
trans-(1R,2R)-1-ethyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 25105414
(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal
CID 101411601
(2R)-2-[(1R)-1-nitropropyl]octanal
CID 101487011
(2R)-2-[(1S)-1-nitropropyl]octanal
CID 101487012

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-(nitromethyl)heptanal?
The IUPAC name of (2S,3R)-2-methyl-3-(nitromethyl)heptanal (CID 134999623) is (2S,3R)-2-methyl-3-(nitromethyl)heptanal.
What is the SMILES notation for (2S,3R)-2-methyl-3-(nitromethyl)heptanal?
The canonical SMILES for (2S,3R)-2-methyl-3-(nitromethyl)heptanal is CCCC[C@@H](C[N+](=O)[O-])[C@H](C)C=O.
What is the InChIKey of (2S,3R)-2-methyl-3-(nitromethyl)heptanal?
The InChIKey is APCDRJOPOBZCLM-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-5-9(6-10(12)13)8(2)7-11/h7-9H,3-6H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (2S,3R)-2-methyl-3-(nitromethyl)heptanal?
(2S,3R)-2-methyl-3-(nitromethyl)heptanal has a molecular weight of 187.24 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-(nitromethyl)heptanal is sourced from PubChem (CID 134999623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).