(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate

C15H12ClN3O5 — CID 24526613

IUPAC(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate
SMILESNC(=O)c1ccc(COC(=O)c2cc(Cl)ccc2N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O5/c16-10-3-4-12(17)11(6-10)15(21)24-7-9-2-1-8(14(18)20)5-13(9)19(22)23/h1-6H,7,17H2,(H2,18,20)
InChIKeyLZOHHKNPNXVWTP-UHFFFAOYSA-N
MW349.73 g/mol
LogP2.29
Rot. Bonds5

About (4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate

(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate (PubChem CID 24526613) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate
PubChem CID24526613
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate
SMILESNC(=O)c1ccc(COC(=O)c2cc(Cl)ccc2N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O5/c16-10-3-4-12(17)11(6-10)15(21)24-7-9-2-1-8(14(18)20)5-13(9)19(22)23/h1-6H,7,17H2,(H2,18,20)
InChIKeyLZOHHKNPNXVWTP-UHFFFAOYSA-N
XLogP2.29
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 27313710
(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate
CID 27190537
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate
CID 27727548
4-ethyl-3-nitrobenzamide
CID 57169483
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate
CID 24527021
(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 27205466
(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate
CID 27309743
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate
CID 27314123

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate (CID 24526613) is (4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate is NC(=O)c1ccc(COC(=O)c2cc(Cl)ccc2N)c([N+](=O)[O-])c1.
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate?
The InChIKey is LZOHHKNPNXVWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c16-10-3-4-12(17)11(6-10)15(21)24-7-9-2-1-8(14(18)20)5-13(9)19(22)23/h1-6H,7,17H2,(H2,18,20).
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate?
(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate has a molecular weight of 349.73 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 24526613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).