methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate

C17H14Cl2N2O5 — CID 8503256

IUPACmethyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2N2O5/c1-9(14-4-3-12(18)8-15(14)19)20-16(22)10-5-11(17(23)26-2)7-13(6-10)21(24)25/h3-9H,1-2H3,(H,20,22)/t9-/m0/s1
InChIKeyHGNSXVKTWTXAOW-VIFPVBQESA-N
MW397.21 g/mol
LogP4.18
Rot. Bonds5

About methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate (PubChem CID 8503256) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate
PubChem CID8503256
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Namemethyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2N2O5/c1-9(14-4-3-12(18)8-15(14)19)20-16(22)10-5-11(17(23)26-2)7-13(6-10)21(24)25/h3-9H,1-2H3,(H,20,22)/t9-/m0/s1
InChIKeyHGNSXVKTWTXAOW-VIFPVBQESA-N
XLogP4.18
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 54.18
H-Bond Donors ≤ 51
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

N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 4793684
methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 9262366
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476731
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
methyl 6-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]pyridine-3-carboxylate
CID 32912046
2,6-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]pyridine-4-carboxamide
CID 43235797
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
CID 78773557
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24514903

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate (CID 8503256) is methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is HGNSXVKTWTXAOW-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c1-9(14-4-3-12(18)8-15(14)19)20-16(22)10-5-11(17(23)26-2)7-13(6-10)21(24)25/h3-9H,1-2H3,(H,20,22)/t9-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 397.21 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 8503256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).