(2R)-2-[(2,4-dinitrophenyl)methyl]butanal

C11H12N2O5 — CID 71607503

IUPAC(2R)-2-[(2,4-dinitrophenyl)methyl]butanal
SMILESCC[C@@H](C=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-2-8(7-14)5-9-3-4-10(12(15)16)6-11(9)13(17)18/h3-4,6-8H,2,5H2,1H3/t8-/m1/s1
InChIKeyKHUBFPFFOIBOLQ-MRVPVSSYSA-N
MW252.23 g/mol
LogP2.27
Rot. Bonds6

About (2R)-2-[(2,4-dinitrophenyl)methyl]butanal

(2R)-2-[(2,4-dinitrophenyl)methyl]butanal (PubChem CID 71607503) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is (2R)-2-[(2,4-dinitrophenyl)methyl]butanal.

Molecular Properties

Compound Name(2R)-2-[(2,4-dinitrophenyl)methyl]butanal
PubChem CID71607503
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name(2R)-2-[(2,4-dinitrophenyl)methyl]butanal
SMILESCC[C@@H](C=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-2-8(7-14)5-9-3-4-10(12(15)16)6-11(9)13(17)18/h3-4,6-8H,2,5H2,1H3/t8-/m1/s1
InChIKeyKHUBFPFFOIBOLQ-MRVPVSSYSA-N
XLogP2.27
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S)-2-[(2,4-dinitrophenyl)methyl]butanal
CID 124673248
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 66222011
1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
CID 63199546
N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
(3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal
CID 102110596
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
1-(2,4-dinitrophenyl)-N-methylpentan-3-amine
CID 66221576
2-amino-3-(2,4-dinitrophenyl)propanamide
CID 66222854
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dinitrophenyl)methyl]butanal?
The IUPAC name of (2R)-2-[(2,4-dinitrophenyl)methyl]butanal (CID 71607503) is (2R)-2-[(2,4-dinitrophenyl)methyl]butanal.
What is the SMILES notation for (2R)-2-[(2,4-dinitrophenyl)methyl]butanal?
The canonical SMILES for (2R)-2-[(2,4-dinitrophenyl)methyl]butanal is CC[C@@H](C=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-[(2,4-dinitrophenyl)methyl]butanal?
The InChIKey is KHUBFPFFOIBOLQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-2-8(7-14)5-9-3-4-10(12(15)16)6-11(9)13(17)18/h3-4,6-8H,2,5H2,1H3/t8-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dinitrophenyl)methyl]butanal?
(2R)-2-[(2,4-dinitrophenyl)methyl]butanal has a molecular weight of 252.23 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dinitrophenyl)methyl]butanal is sourced from PubChem (CID 71607503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).