(2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate

C12H17N4O5+ — CID 7592272

IUPAC(2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate
SMILES[NH3+]CC[NH2+][C@H](CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H16N4O5/c13-5-6-14-9(12(18)19)7-11(17)15-8-3-1-2-4-10(8)16(20)21/h1-4,9,14H,5-7,13H2,(H,15,17)(H,18,19)/p+1/t9-/m1/s1
InChIKeyKYNCXWDGDVECCZ-SECBINFHSA-O
MW297.29 g/mol
LogP-3.15
Rot. Bonds8

About (2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate

(2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate (PubChem CID 7592272) has the molecular formula C12H17N4O5+ and a molecular weight of 297.29 g/mol. Its IUPAC name is (2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate
PubChem CID7592272
Molecular FormulaC12H17N4O5+
Molecular Weight297.29 g/mol
Exact Mass297.12
IUPAC Name(2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate
SMILES[NH3+]CC[NH2+][C@H](CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H16N4O5/c13-5-6-14-9(12(18)19)7-11(17)15-8-3-1-2-4-10(8)16(20)21/h1-4,9,14H,5-7,13H2,(H,15,17)(H,18,19)/p+1/t9-/m1/s1
InChIKeyKYNCXWDGDVECCZ-SECBINFHSA-O
XLogP-3.15
TPSA156.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-3.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate
CID 7592198
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate
CID 7591810
(2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate
CID 7592351
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7592446
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858450
(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592128
2-bromoacetyl bromide;2-bromo-N-(2-nitrophenyl)acetamide
CID 158137216
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625
N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479162

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate (CID 7592272) is (2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate is [NH3+]CC[NH2+][C@H](CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)[O-].
What is the InChIKey of (2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate?
The InChIKey is KYNCXWDGDVECCZ-SECBINFHSA-O. The full InChI is InChI=1S/C12H16N4O5/c13-5-6-14-9(12(18)19)7-11(17)15-8-3-1-2-4-10(8)16(20)21/h1-4,9,14H,5-7,13H2,(H,15,17)(H,18,19)/p+1/t9-/m1/s1.
What are the key properties of (2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate?
(2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate has a molecular weight of 297.29 g/mol, XLogP of -3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7592272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).