1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea

C18H19ClN4O4 — CID 71462574

IUPAC1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H19ClN4O4/c1-11(22-25)12-5-4-6-13(9-12)18(2,3)21-17(24)20-14-7-8-15(19)16(10-14)23(26)27/h4-10,25H,1-3H3,(H2,20,21,24)/b22-11+
InChIKeyNVJOGFOHISBAHG-SSDVNMTOSA-N
MW390.83 g/mol
LogP4.50
Rot. Bonds5

About 1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea

1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea (PubChem CID 71462574) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
PubChem CID71462574
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H19ClN4O4/c1-11(22-25)12-5-4-6-13(9-12)18(2,3)21-17(24)20-14-7-8-15(19)16(10-14)23(26)27/h4-10,25H,1-3H3,(H2,20,21,24)/b22-11+
InChIKeyNVJOGFOHISBAHG-SSDVNMTOSA-N
XLogP4.50
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea (CID 71462574) is 1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea is C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
The InChIKey is NVJOGFOHISBAHG-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-11(22-25)12-5-4-6-13(9-12)18(2,3)21-17(24)20-14-7-8-15(19)16(10-14)23(26)27/h4-10,25H,1-3H3,(H2,20,21,24)/b22-11+.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea has a molecular weight of 390.83 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 71462574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).