(2-nitro-2-phenylethyl)carbamic acid

C9H10N2O4 — CID 87278489

IUPAC(2-nitro-2-phenylethyl)carbamic acid
SMILESO=C(O)NCC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c12-9(13)10-6-8(11(14)15)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,12,13)
InChIKeyUQOOHIKDDGXFLH-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.27
Rot. Bonds4

About (2-nitro-2-phenylethyl)carbamic acid

(2-nitro-2-phenylethyl)carbamic acid (PubChem CID 87278489) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (2-nitro-2-phenylethyl)carbamic acid.

Molecular Properties

Compound Name(2-nitro-2-phenylethyl)carbamic acid
PubChem CID87278489
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(2-nitro-2-phenylethyl)carbamic acid
SMILESO=C(O)NCC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c12-9(13)10-6-8(11(14)15)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,12,13)
InChIKeyUQOOHIKDDGXFLH-UHFFFAOYSA-N
XLogP1.27
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2-amino-2-phenylethyl)carbamic acid
CID 66941802
benzene;nitro(phenyl)methanol
CID 174698323
N-[nitro(phenyl)methyl]hydroxylamine
CID 87946291
[2-(carbamothioylamino)-2-phenylethyl]carbamic acid
CID 149149215
[2-hydroxy-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]carbamic acid
CID 90971348
1,1,5,5-tetraphenylpentane-2,4-dione
CID 22951899
(2-nitrophenyl)methylcarbamic acid
CID 18621803
[nitro(phenyl)methyl] benzoate
CID 87645389
(2-nitro-2-phenylethyl)-phenylphosphinate
CID 87308790
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
N-(2-bromo-2-phenylethyl)-2-nitrobenzamide
CID 114308249

Frequently Asked Questions

What is the IUPAC name of (2-nitro-2-phenylethyl)carbamic acid?
The IUPAC name of (2-nitro-2-phenylethyl)carbamic acid (CID 87278489) is (2-nitro-2-phenylethyl)carbamic acid.
What is the SMILES notation for (2-nitro-2-phenylethyl)carbamic acid?
The canonical SMILES for (2-nitro-2-phenylethyl)carbamic acid is O=C(O)NCC(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (2-nitro-2-phenylethyl)carbamic acid?
The InChIKey is UQOOHIKDDGXFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c12-9(13)10-6-8(11(14)15)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,12,13).
What are the key properties of (2-nitro-2-phenylethyl)carbamic acid?
(2-nitro-2-phenylethyl)carbamic acid has a molecular weight of 210.19 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-2-phenylethyl)carbamic acid is sourced from PubChem (CID 87278489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).