3-hydroxypropyl 3-amino-2-nitrobenzoate

C10H12N2O5 — CID 67708329

IUPAC3-hydroxypropyl 3-amino-2-nitrobenzoate
SMILESNc1cccc(C(=O)OCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c11-8-4-1-3-7(9(8)12(15)16)10(14)17-6-2-5-13/h1,3-4,13H,2,5-6,11H2
InChIKeyUQUMANRQRVLIHS-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.72
Rot. Bonds5

About 3-hydroxypropyl 3-amino-2-nitrobenzoate

3-hydroxypropyl 3-amino-2-nitrobenzoate (PubChem CID 67708329) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-hydroxypropyl 3-amino-2-nitrobenzoate.

Molecular Properties

Compound Name3-hydroxypropyl 3-amino-2-nitrobenzoate
PubChem CID67708329
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name3-hydroxypropyl 3-amino-2-nitrobenzoate
SMILESNc1cccc(C(=O)OCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c11-8-4-1-3-7(9(8)12(15)16)10(14)17-6-2-5-13/h1,3-4,13H,2,5-6,11H2
InChIKeyUQUMANRQRVLIHS-UHFFFAOYSA-N
XLogP0.72
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
butyl 3-fluoro-2-nitrobenzoate
CID 121300251
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
hexyl 3-chloro-2-nitrobenzoate
CID 113333624
bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
CID 142688933
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
sodium;hydride;3-hydroxypropyl naphthalene-1-carboxylate
CID 174690004
1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one
CID 170836479
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691
3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide
CID 106050162
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
3-amino-N,N-bis(cyclopropylmethyl)-2-nitrobenzamide
CID 115549135

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-amino-2-nitrobenzoate?
The IUPAC name of 3-hydroxypropyl 3-amino-2-nitrobenzoate (CID 67708329) is 3-hydroxypropyl 3-amino-2-nitrobenzoate.
What is the SMILES notation for 3-hydroxypropyl 3-amino-2-nitrobenzoate?
The canonical SMILES for 3-hydroxypropyl 3-amino-2-nitrobenzoate is Nc1cccc(C(=O)OCCCO)c1[N+](=O)[O-].
What is the InChIKey of 3-hydroxypropyl 3-amino-2-nitrobenzoate?
The InChIKey is UQUMANRQRVLIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c11-8-4-1-3-7(9(8)12(15)16)10(14)17-6-2-5-13/h1,3-4,13H,2,5-6,11H2.
What are the key properties of 3-hydroxypropyl 3-amino-2-nitrobenzoate?
3-hydroxypropyl 3-amino-2-nitrobenzoate has a molecular weight of 240.22 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 3-amino-2-nitrobenzoate is sourced from PubChem (CID 67708329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).