4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one

C26H26Br2N4O6 — CID 158502414

IUPAC4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one
SMILESNc1c(N)c2ccccc2oc1=O.O=C(O)CCCBr.O=c1oc2ccccc2c2nc(CCCBr)[nH]c12
InChIInChI=1S/C13H11BrN2O2.C9H8N2O2.C4H7BrO2/c14-7-3-6-10-15-11-8-4-1-2-5-9(8)18-13(17)12(11)16-10;10-7-5-3-1-2-4-6(5)13-9(12)8(7)11;5-3-1-2-4(6)7/h1-2,4-5H,3,6-7H2,(H,15,16);1-4H,10-11H2;1-3H2,(H,6,7)
InChIKeyHKBAAHFMNAJUBV-UHFFFAOYSA-N
MW650.32 g/mol
LogP5.20
Rot. Bonds6

About 4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one

4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one (PubChem CID 158502414) has the molecular formula C26H26Br2N4O6 and a molecular weight of 650.32 g/mol. Its IUPAC name is 4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one.

Molecular Properties

Compound Name4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one
PubChem CID158502414
Molecular FormulaC26H26Br2N4O6
Molecular Weight650.32 g/mol
Exact Mass648.02
IUPAC Name4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one
SMILESNc1c(N)c2ccccc2oc1=O.O=C(O)CCCBr.O=c1oc2ccccc2c2nc(CCCBr)[nH]c12
InChIInChI=1S/C13H11BrN2O2.C9H8N2O2.C4H7BrO2/c14-7-3-6-10-15-11-8-4-1-2-5-9(8)18-13(17)12(11)16-10;10-7-5-3-1-2-4-6(5)13-9(12)8(7)11;5-3-1-2-4(6)7/h1-2,4-5H,3,6-7H2,(H,15,16);1-4H,10-11H2;1-3H2,(H,6,7)
InChIKeyHKBAAHFMNAJUBV-UHFFFAOYSA-N
XLogP5.20
TPSA178.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.32
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one?
The IUPAC name of 4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one (CID 158502414) is 4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one.
What is the SMILES notation for 4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one?
The canonical SMILES for 4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one is Nc1c(N)c2ccccc2oc1=O.O=C(O)CCCBr.O=c1oc2ccccc2c2nc(CCCBr)[nH]c12.
What is the InChIKey of 4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one?
The InChIKey is HKBAAHFMNAJUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2.C9H8N2O2.C4H7BrO2/c14-7-3-6-10-15-11-8-4-1-2-5-9(8)18-13(17)12(11)16-10;10-7-5-3-1-2-4-6(5)13-9(12)8(7)11;5-3-1-2-4(6)7/h1-2,4-5H,3,6-7H2,(H,15,16);1-4H,10-11H2;1-3H2,(H,6,7).
What are the key properties of 4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one?
4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one has a molecular weight of 650.32 g/mol, XLogP of 5.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutanoic acid;2-(3-bromopropyl)-3H-chromeno[3,4-d]imidazol-4-one;3,4-diaminochromen-2-one is sourced from PubChem (CID 158502414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).