4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid

C14H14ClN3O7 — CID 119216453

IUPAC4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid
SMILESO=C(NCC(=O)N1CCOCC1C(=O)O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O7/c15-8-2-1-3-9(18(23)24)12(8)13(20)16-6-11(19)17-4-5-25-7-10(17)14(21)22/h1-3,10H,4-7H2,(H,16,20)(H,21,22)
InChIKeySMUUGHJZKBRKRK-UHFFFAOYSA-N
MW371.73 g/mol
LogP0.29
Rot. Bonds5

About 4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid

4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid (PubChem CID 119216453) has the molecular formula C14H14ClN3O7 and a molecular weight of 371.73 g/mol. Its IUPAC name is 4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid
PubChem CID119216453
Molecular FormulaC14H14ClN3O7
Molecular Weight371.73 g/mol
Exact Mass371.05
IUPAC Name4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid
SMILESO=C(NCC(=O)N1CCOCC1C(=O)O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O7/c15-8-2-1-3-9(18(23)24)12(8)13(20)16-6-11(19)17-4-5-25-7-10(17)14(21)22/h1-3,10H,4-7H2,(H,16,20)(H,21,22)
InChIKeySMUUGHJZKBRKRK-UHFFFAOYSA-N
XLogP0.29
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.73
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride
CID 119380089
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
(4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63659636
(3S)-4-[3-(2-chlorophenoxy)propanoyl]morpholine-3-carboxylic acid
CID 124513402
2-chloro-6-nitrobenzoic acid
CID 170923318
N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide
CID 106134498
2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid
CID 119217658
2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 63659497
4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide
CID 115931399
4-[2-(2,6-dimethylphenyl)acetyl]morpholine-3-carboxylic acid
CID 120686802
N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide
CID 119523735
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid (CID 119216453) is 4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid is O=C(NCC(=O)N1CCOCC1C(=O)O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid?
The InChIKey is SMUUGHJZKBRKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O7/c15-8-2-1-3-9(18(23)24)12(8)13(20)16-6-11(19)17-4-5-25-7-10(17)14(21)22/h1-3,10H,4-7H2,(H,16,20)(H,21,22).
What are the key properties of 4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid?
4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid has a molecular weight of 371.73 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 119216453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).