1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid

C13H17N3O7 — CID 174283140

IUPAC1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC=O)C(=O)O.O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H13NO3.C6H4N2O4/c1-5(2)3-6(7(10)11)8-4-9;9-7(10)5-1-2-6(4-3-5)8(11)12/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11);1-4H/t6-;/m0./s1
InChIKeyPPERCAPNXPPZDH-RGMNGODLSA-N
MW327.29 g/mol
LogP1.73
Rot. Bonds7

About 1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid

1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid (PubChem CID 174283140) has the molecular formula C13H17N3O7 and a molecular weight of 327.29 g/mol. Its IUPAC name is 1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid.

Molecular Properties

Compound Name1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid
PubChem CID174283140
Molecular FormulaC13H17N3O7
Molecular Weight327.29 g/mol
Exact Mass327.11
IUPAC Name1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC=O)C(=O)O.O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H13NO3.C6H4N2O4/c1-5(2)3-6(7(10)11)8-4-9;9-7(10)5-1-2-6(4-3-5)8(11)12/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11);1-4H/t6-;/m0./s1
InChIKeyPPERCAPNXPPZDH-RGMNGODLSA-N
XLogP1.73
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
CID 130354988
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119361349
2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid
CID 1270
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride
CID 67929377
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid
CID 120694391
4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119188692
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
CID 43096922

Frequently Asked Questions

What is the IUPAC name of 1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid?
The IUPAC name of 1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid (CID 174283140) is 1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid.
What is the SMILES notation for 1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid?
The canonical SMILES for 1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid is CC(C)C[C@H](NC=O)C(=O)O.O=[N+]([O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid?
The InChIKey is PPERCAPNXPPZDH-RGMNGODLSA-N. The full InChI is InChI=1S/C7H13NO3.C6H4N2O4/c1-5(2)3-6(7(10)11)8-4-9;9-7(10)5-1-2-6(4-3-5)8(11)12/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11);1-4H/t6-;/m0./s1.
What are the key properties of 1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid?
1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid has a molecular weight of 327.29 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid is sourced from PubChem (CID 174283140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).