[6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid

C15H16N4O5 — CID 70358675

IUPAC[6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid
SMILESCC(c1cc(NC(=O)O)nc(N)c1[N+](=O)[O-])C(O)c1ccccc1
InChIInChI=1S/C15H16N4O5/c1-8(13(20)9-5-3-2-4-6-9)10-7-11(18-15(21)22)17-14(16)12(10)19(23)24/h2-8,13,20H,1H3,(H,21,22)(H3,16,17,18)
InChIKeyJSEQWKDKIRNQMC-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.50
Rot. Bonds5

About [6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid

[6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid (PubChem CID 70358675) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is [6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid
PubChem CID70358675
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name[6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid
SMILESCC(c1cc(NC(=O)O)nc(N)c1[N+](=O)[O-])C(O)c1ccccc1
InChIInChI=1S/C15H16N4O5/c1-8(13(20)9-5-3-2-4-6-9)10-7-11(18-15(21)22)17-14(16)12(10)19(23)24/h2-8,13,20H,1H3,(H,21,22)(H3,16,17,18)
InChIKeyJSEQWKDKIRNQMC-UHFFFAOYSA-N
XLogP2.50
TPSA151.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

ethyl N-[6-amino-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 5270473
6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine
CID 174961857
ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate
CID 59312488
ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 92529419
(1S,2R)-2-(2-aminophenyl)-1-phenylpropan-1-ol
CID 23726159
ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate
CID 14530472
ethyl N-[2-amino-6-[(2-hydroxy-1,2-diphenylethyl)amino]-3-pyridinyl]carbamate
CID 110179116
ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate
CID 58732603
ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate
CID 14530471
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate
CID 57352309
ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine
CID 160966999

Frequently Asked Questions

What is the IUPAC name of [6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid?
The IUPAC name of [6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid (CID 70358675) is [6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid.
What is the SMILES notation for [6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid?
The canonical SMILES for [6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid is CC(c1cc(NC(=O)O)nc(N)c1[N+](=O)[O-])C(O)c1ccccc1.
What is the InChIKey of [6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid?
The InChIKey is JSEQWKDKIRNQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-8(13(20)9-5-3-2-4-6-9)10-7-11(18-15(21)22)17-14(16)12(10)19(23)24/h2-8,13,20H,1H3,(H,21,22)(H3,16,17,18).
What are the key properties of [6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid?
[6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid has a molecular weight of 332.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid is sourced from PubChem (CID 70358675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).