nitro (2S)-2-anilinopropanoate

C9H10N2O4 — CID 70085628

IUPACnitro (2S)-2-anilinopropanoate
SMILESC[C@H](Nc1ccccc1)C(=O)O[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-7(9(12)15-11(13)14)10-8-5-3-2-4-6-8/h2-7,10H,1H3/t7-/m0/s1
InChIKeyUAPPJXRLPDGSHJ-ZETCQYMHSA-N
MW210.19 g/mol
LogP1.22
Rot. Bonds4

About nitro (2S)-2-anilinopropanoate

nitro (2S)-2-anilinopropanoate (PubChem CID 70085628) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is nitro (2S)-2-anilinopropanoate.

Molecular Properties

Compound Namenitro (2S)-2-anilinopropanoate
PubChem CID70085628
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Namenitro (2S)-2-anilinopropanoate
SMILESC[C@H](Nc1ccccc1)C(=O)O[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-7(9(12)15-11(13)14)10-8-5-3-2-4-6-8/h2-7,10H,1H3/t7-/m0/s1
InChIKeyUAPPJXRLPDGSHJ-ZETCQYMHSA-N
XLogP1.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.22
H-Bond Donors ≤ 51
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

methyl 2-anilinopropanoate
CID 3417283
(2R)-2-anilinopropanoate
CID 6946450
2-anilinopropanoate
CID 19754798
2-anilinopropanoic acid;hydrochloride
CID 19096756
(2S)-2-anilinopropanethioic S-acid
CID 87999378
2-anilino-1-phenylpropan-1-one
CID 577481
nitro (2R)-2-hydroxy-2-phenylacetate
CID 174469907
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate
CID 56997215
nitro 2-phenylbutanoate
CID 69413805
4-anilino-4-nitrobutanoic acid
CID 69020991
2-(4-nitroanilino)propanamide
CID 43400796

Frequently Asked Questions

What is the IUPAC name of nitro (2S)-2-anilinopropanoate?
The IUPAC name of nitro (2S)-2-anilinopropanoate (CID 70085628) is nitro (2S)-2-anilinopropanoate.
What is the SMILES notation for nitro (2S)-2-anilinopropanoate?
The canonical SMILES for nitro (2S)-2-anilinopropanoate is C[C@H](Nc1ccccc1)C(=O)O[N+](=O)[O-].
What is the InChIKey of nitro (2S)-2-anilinopropanoate?
The InChIKey is UAPPJXRLPDGSHJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-7(9(12)15-11(13)14)10-8-5-3-2-4-6-8/h2-7,10H,1H3/t7-/m0/s1.
What are the key properties of nitro (2S)-2-anilinopropanoate?
nitro (2S)-2-anilinopropanoate has a molecular weight of 210.19 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro (2S)-2-anilinopropanoate is sourced from PubChem (CID 70085628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).