3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid

C12H14N2O8 — CID 22749357

IUPAC3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)NC(CO)(CO)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O8/c15-4-12(5-16,6-17)13-10(18)7-1-8(11(19)20)3-9(2-7)14(21)22/h1-3,15-17H,4-6H2,(H,13,18)(H,19,20)
InChIKeyPFBUZJMFMMMBPM-UHFFFAOYSA-N
MW314.25 g/mol
LogP-1.26
Rot. Bonds7

About 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid (PubChem CID 22749357) has the molecular formula C12H14N2O8 and a molecular weight of 314.25 g/mol. Its IUPAC name is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
PubChem CID22749357
Molecular FormulaC12H14N2O8
Molecular Weight314.25 g/mol
Exact Mass314.08
IUPAC Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)NC(CO)(CO)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O8/c15-4-12(5-16,6-17)13-10(18)7-1-8(11(19)20)3-9(2-7)14(21)22/h1-3,15-17H,4-6H2,(H,13,18)(H,19,20)
InChIKeyPFBUZJMFMMMBPM-UHFFFAOYSA-N
XLogP-1.26
TPSA170.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide
CID 107845619
1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide
CID 10768267
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
CID 70615376
CID 70615376
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
CID 3958102
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
CID 7994128
3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid
CID 119185975
methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate
CID 102410348

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid (CID 22749357) is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid is O=C(O)c1cc(C(=O)NC(CO)(CO)CO)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid?
The InChIKey is PFBUZJMFMMMBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O8/c15-4-12(5-16,6-17)13-10(18)7-1-8(11(19)20)3-9(2-7)14(21)22/h1-3,15-17H,4-6H2,(H,13,18)(H,19,20).
What are the key properties of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid?
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid has a molecular weight of 314.25 g/mol, XLogP of -1.26, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 22749357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).