3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid

C15H18N2O6 — CID 120552520

IUPAC3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid
SMILESCC1CC(CNC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C15H18N2O6/c1-9-4-10(2-3-23-9)8-16-14(18)11-5-12(15(19)20)7-13(6-11)17(21)22/h5-7,9-10H,2-4,8H2,1H3,(H,16,18)(H,19,20)
InChIKeyGCVZZCDFHNGCRP-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.84
Rot. Bonds5

About 3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid

3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid (PubChem CID 120552520) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid
PubChem CID120552520
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid
SMILESCC1CC(CNC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C15H18N2O6/c1-9-4-10(2-3-23-9)8-16-14(18)11-5-12(15(19)20)7-13(6-11)17(21)22/h5-7,9-10H,2-4,8H2,1H3,(H,16,18)(H,19,20)
InChIKeyGCVZZCDFHNGCRP-UHFFFAOYSA-N
XLogP1.84
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid
CID 119182868
3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid
CID 119185975
3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid
CID 120701750
N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide
CID 125136393
2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid
CID 120552523
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 97255588
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide
CID 125136236
CID 70615376
CID 70615376
3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid
CID 119181427

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid (CID 120552520) is 3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid is CC1CC(CNC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CCO1.
What is the InChIKey of 3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid?
The InChIKey is GCVZZCDFHNGCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-9-4-10(2-3-23-9)8-16-14(18)11-5-12(15(19)20)7-13(6-11)17(21)22/h5-7,9-10H,2-4,8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid?
3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid has a molecular weight of 322.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 120552520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).