(3S)-3,4-dimethyl-4-nitropentanal

C7H13NO3 — CID 11579174

IUPAC(3S)-3,4-dimethyl-4-nitropentanal
SMILESC[C@@H](CC=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-6(4-5-9)7(2,3)8(10)11/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyOGHVEAFZDQKDNI-LURJTMIESA-N
MW159.19 g/mol
LogP1.27
Rot. Bonds4

About (3S)-3,4-dimethyl-4-nitropentanal

(3S)-3,4-dimethyl-4-nitropentanal (PubChem CID 11579174) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is (3S)-3,4-dimethyl-4-nitropentanal.

Molecular Properties

Compound Name(3S)-3,4-dimethyl-4-nitropentanal
PubChem CID11579174
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name(3S)-3,4-dimethyl-4-nitropentanal
SMILESC[C@@H](CC=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-6(4-5-9)7(2,3)8(10)11/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyOGHVEAFZDQKDNI-LURJTMIESA-N
XLogP1.27
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.27
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-nitrovaleraldehyde
CID 12264009
4-Methyl-3-(nitromethyl)pentanal
CID 78137767
4-(Trifluoromethyl)-4-nitropentanal
CID 14419800
Methyl 2-nitroglutaraldehyde
CID 129803129
3-(Nitromethyl)pentanal
CID 135059932
(3R)-4-methyl-3-(nitromethyl)pentanal
CID 164671863
4-Methyl-4-nitroso-pentanal
CID 166451382
2,4-Dimethyl-4-nitropentanal
CID 240407
2-Methyl-4-nitropentanal
CID 13573599
3-Ethyl-4-nitro-pentanal
CID 14329798
2-(2-Nitroethyl)pentanal
CID 57922329
(2R)-2-(2-nitroethyl)pentanal
CID 57922330

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dimethyl-4-nitropentanal?
The IUPAC name of (3S)-3,4-dimethyl-4-nitropentanal (CID 11579174) is (3S)-3,4-dimethyl-4-nitropentanal.
What is the SMILES notation for (3S)-3,4-dimethyl-4-nitropentanal?
The canonical SMILES for (3S)-3,4-dimethyl-4-nitropentanal is C[C@@H](CC=O)C(C)(C)[N+](=O)[O-].
What is the InChIKey of (3S)-3,4-dimethyl-4-nitropentanal?
The InChIKey is OGHVEAFZDQKDNI-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO3/c1-6(4-5-9)7(2,3)8(10)11/h5-6H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of (3S)-3,4-dimethyl-4-nitropentanal?
(3S)-3,4-dimethyl-4-nitropentanal has a molecular weight of 159.19 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dimethyl-4-nitropentanal is sourced from PubChem (CID 11579174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).