3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C14H14Cl2N4O4 — CID 54144651

IUPAC3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCCCCNC=C1C(=O)Nc2cc(Cl)c(Cl)c([N+](=O)[O-])c2NC1=O
InChIInChI=1S/C14H14Cl2N4O4/c1-2-3-4-17-6-7-13(21)18-9-5-8(15)10(16)12(20(23)24)11(9)19-14(7)22/h5-6,17H,2-4H2,1H3,(H,18,21)(H,19,22)
InChIKeyODMPFMPMFCLXKU-UHFFFAOYSA-N
MW373.20 g/mol
LogP3.07
Rot. Bonds5

About 3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione

3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 54144651) has the molecular formula C14H14Cl2N4O4 and a molecular weight of 373.20 g/mol. Its IUPAC name is 3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID54144651
Molecular FormulaC14H14Cl2N4O4
Molecular Weight373.20 g/mol
Exact Mass372.04
IUPAC Name3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCCCCNC=C1C(=O)Nc2cc(Cl)c(Cl)c([N+](=O)[O-])c2NC1=O
InChIInChI=1S/C14H14Cl2N4O4/c1-2-3-4-17-6-7-13(21)18-9-5-8(15)10(16)12(20(23)24)11(9)19-14(7)22/h5-6,17H,2-4H2,1H3,(H,18,21)(H,19,22)
InChIKeyODMPFMPMFCLXKU-UHFFFAOYSA-N
XLogP3.07
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 54144651) is 3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione is CCCCNC=C1C(=O)Nc2cc(Cl)c(Cl)c([N+](=O)[O-])c2NC1=O.
What is the InChIKey of 3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is ODMPFMPMFCLXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O4/c1-2-3-4-17-6-7-13(21)18-9-5-8(15)10(16)12(20(23)24)11(9)19-14(7)22/h5-6,17H,2-4H2,1H3,(H,18,21)(H,19,22).
What are the key properties of 3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 373.20 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 54144651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).