1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea

C13H9Cl2N5O5 — CID 73053560

IUPAC1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)NNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H9Cl2N5O5/c14-7-1-3-9(10(15)5-7)12(21)17-19-13(22)18-16-6-8-2-4-11(25-8)20(23)24/h1-6H,(H,17,21)(H2,18,19,22)/b16-6+
InChIKeyFBBPCYPLKAEMGH-OMCISZLKSA-N
MW386.15 g/mol
LogP2.47
Rot. Bonds4

About 1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea

1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea (PubChem CID 73053560) has the molecular formula C13H9Cl2N5O5 and a molecular weight of 386.15 g/mol. Its IUPAC name is 1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea.

Molecular Properties

Compound Name1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
PubChem CID73053560
Molecular FormulaC13H9Cl2N5O5
Molecular Weight386.15 g/mol
Exact Mass385.00
IUPAC Name1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)NNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H9Cl2N5O5/c14-7-1-3-9(10(15)5-7)12(21)17-19-13(22)18-16-6-8-2-4-11(25-8)20(23)24/h1-6H,(H,17,21)(H2,18,19,22)/b16-6+
InChIKeyFBBPCYPLKAEMGH-OMCISZLKSA-N
XLogP2.47
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.15
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2,4-dichloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 825585
3-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 721907
N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-2,4-dichlorobenzamide
CID 126007261
2,4-dihydroxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 707922
4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 172987811
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate
CID 134124807
2-hydroxy-4-methoxy-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 126396561
N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
CID 1359375
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
2-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 3430896
2-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-4-nitrobenzamide
CID 5413434

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea?
The IUPAC name of 1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea (CID 73053560) is 1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea.
What is the SMILES notation for 1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea?
The canonical SMILES for 1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea is O=C(N/N=C/c1ccc([N+](=O)[O-])o1)NNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea?
The InChIKey is FBBPCYPLKAEMGH-OMCISZLKSA-N. The full InChI is InChI=1S/C13H9Cl2N5O5/c14-7-1-3-9(10(15)5-7)12(21)17-19-13(22)18-16-6-8-2-4-11(25-8)20(23)24/h1-6H,(H,17,21)(H2,18,19,22)/b16-6+.
What are the key properties of 1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea?
1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea has a molecular weight of 386.15 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea is sourced from PubChem (CID 73053560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).