2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid

C15H16ClN3O6 — CID 119217658

IUPAC2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)CNC(=O)c2c(Cl)cccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C15H16ClN3O6/c16-9-3-1-4-10(19(24)25)13(9)14(23)17-8-11(20)18-15(5-2-6-15)7-12(21)22/h1,3-4H,2,5-8H2,(H,17,23)(H,18,20)(H,21,22)
InChIKeyWXHPGCGVLMICMT-UHFFFAOYSA-N
MW369.76 g/mol
LogP1.49
Rot. Bonds7

About 2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid

2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid (PubChem CID 119217658) has the molecular formula C15H16ClN3O6 and a molecular weight of 369.76 g/mol. Its IUPAC name is 2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid
PubChem CID119217658
Molecular FormulaC15H16ClN3O6
Molecular Weight369.76 g/mol
Exact Mass369.07
IUPAC Name2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)CNC(=O)c2c(Cl)cccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C15H16ClN3O6/c16-9-3-1-4-10(19(24)25)13(9)14(23)17-8-11(20)18-15(5-2-6-15)7-12(21)22/h1,3-4H,2,5-8H2,(H,17,23)(H,18,20)(H,21,22)
InChIKeyWXHPGCGVLMICMT-UHFFFAOYSA-N
XLogP1.49
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 51.49
H-Bond Donors ≤ 53
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

2-chloro-N-[1-(hydroxymethyl)cyclopentyl]-6-nitrobenzamide
CID 63658968
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide
CID 119523735
2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid
CID 119217311
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346
2-[1-[[2-(furan-2-carbonylamino)acetyl]amino]cyclobutyl]acetic acid
CID 79849169
4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid
CID 119173026
2-[1-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid
CID 120521880
2-[1-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]cyclobutyl]acetic acid
CID 79844424
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150
N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide
CID 106134498
3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64890571

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid (CID 119217658) is 2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)CNC(=O)c2c(Cl)cccc2[N+](=O)[O-])CCC1.
What is the InChIKey of 2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid?
The InChIKey is WXHPGCGVLMICMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O6/c16-9-3-1-4-10(19(24)25)13(9)14(23)17-8-11(20)18-15(5-2-6-15)7-12(21)22/h1,3-4H,2,5-8H2,(H,17,23)(H,18,20)(H,21,22).
What are the key properties of 2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid?
2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid has a molecular weight of 369.76 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid is sourced from PubChem (CID 119217658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).