(2-nitrophenyl)-propylcarbamic acid

C10H12N2O4 — CID 175264471

IUPAC(2-nitrophenyl)-propylcarbamic acid
SMILESCCCN(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-2-7-11(10(13)14)8-5-3-4-6-9(8)12(15)16/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyNMCUQBSAKGCXEZ-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.49
Rot. Bonds4

About (2-nitrophenyl)-propylcarbamic acid

(2-nitrophenyl)-propylcarbamic acid (PubChem CID 175264471) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (2-nitrophenyl)-propylcarbamic acid.

Molecular Properties

Compound Name(2-nitrophenyl)-propylcarbamic acid
PubChem CID175264471
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(2-nitrophenyl)-propylcarbamic acid
SMILESCCCN(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-2-7-11(10(13)14)8-5-3-4-6-9(8)12(15)16/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyNMCUQBSAKGCXEZ-UHFFFAOYSA-N
XLogP2.49
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
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

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CID 61010889
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2-nitro-N,N-dioctylaniline
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2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
2-(N-butan-2-yl-2-nitroanilino)acetic acid
CID 60840201
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
2-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol
CID 71845215
ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-propylcarbamic acid?
The IUPAC name of (2-nitrophenyl)-propylcarbamic acid (CID 175264471) is (2-nitrophenyl)-propylcarbamic acid.
What is the SMILES notation for (2-nitrophenyl)-propylcarbamic acid?
The canonical SMILES for (2-nitrophenyl)-propylcarbamic acid is CCCN(C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)-propylcarbamic acid?
The InChIKey is NMCUQBSAKGCXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-2-7-11(10(13)14)8-5-3-4-6-9(8)12(15)16/h3-6H,2,7H2,1H3,(H,13,14).
What are the key properties of (2-nitrophenyl)-propylcarbamic acid?
(2-nitrophenyl)-propylcarbamic acid has a molecular weight of 224.22 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-propylcarbamic acid is sourced from PubChem (CID 175264471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).