5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C17H14Cl2N4O5 — CID 19747533

IUPAC5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)NC1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C17H14Cl2N4O5/c18-8-4-11(19)15-12(5-8)21-14(16(24)25)7-13(15)22-17(26)20-9-2-1-3-10(6-9)23(27)28/h1-6,13-14,21H,7H2,(H,24,25)(H2,20,22,26)
InChIKeyQCBYWVGANQEHBX-UHFFFAOYSA-N
MW425.23 g/mol
LogP4.03
Rot. Bonds4

About 5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 19747533) has the molecular formula C17H14Cl2N4O5 and a molecular weight of 425.23 g/mol. Its IUPAC name is 5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID19747533
Molecular FormulaC17H14Cl2N4O5
Molecular Weight425.23 g/mol
Exact Mass424.03
IUPAC Name5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)NC1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C17H14Cl2N4O5/c18-8-4-11(19)15-12(5-8)21-14(16(24)25)7-13(15)22-17(26)20-9-2-1-3-10(6-9)23(27)28/h1-6,13-14,21H,7H2,(H,24,25)(H2,20,22,26)
InChIKeyQCBYWVGANQEHBX-UHFFFAOYSA-N
XLogP4.03
TPSA133.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 54.03
H-Bond Donors ≤ 54
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

5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747444
[(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate
CID 66912493
(2R,4S)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 15168515
1-(3-nitrophenyl)-3-piperidin-4-ylurea
CID 43167665
4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79193448
trans-(1R,2R)-2-(3,5-dichlorophenyl)-N-(3-nitrophenyl)cyclopropane-1-carboxamide
CID 96564704
1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 95400189
(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690698
1-(3-nitrophenyl)-3-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]urea
CID 27518401
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
CID 7462537
4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3355992
3-(3-nitroanilino)cyclopentane-1-carboxylic acid
CID 66031984

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 19747533) is 5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(Nc1cccc([N+](=O)[O-])c1)NC1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21.
What is the InChIKey of 5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is QCBYWVGANQEHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O5/c18-8-4-11(19)15-12(5-8)21-14(16(24)25)7-13(15)22-17(26)20-9-2-1-3-10(6-9)23(27)28/h1-6,13-14,21H,7H2,(H,24,25)(H2,20,22,26).
What are the key properties of 5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 425.23 g/mol, XLogP of 4.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 19747533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).