N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine

C16H14ClN5O2 — CID 70098751

IUPACN'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine
SMILESO=[N+]([O-])c1cc2c(NCCNc3ccccc3)ncnc2cc1Cl
InChIInChI=1S/C16H14ClN5O2/c17-13-9-14-12(8-15(13)22(23)24)16(21-10-20-14)19-7-6-18-11-4-2-1-3-5-11/h1-5,8-10,18H,6-7H2,(H,19,20,21)
InChIKeyMBYCVNNODSDEPH-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.72
Rot. Bonds6

About N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine

N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine (PubChem CID 70098751) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine
PubChem CID70098751
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC NameN'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine
SMILESO=[N+]([O-])c1cc2c(NCCNc3ccccc3)ncnc2cc1Cl
InChIInChI=1S/C16H14ClN5O2/c17-13-9-14-12(8-15(13)22(23)24)16(21-10-20-14)19-7-6-18-11-4-2-1-3-5-11/h1-5,8-10,18H,6-7H2,(H,19,20,21)
InChIKeyMBYCVNNODSDEPH-UHFFFAOYSA-N
XLogP3.72
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine?
The IUPAC name of N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine (CID 70098751) is N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine.
What is the SMILES notation for N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine?
The canonical SMILES for N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine is O=[N+]([O-])c1cc2c(NCCNc3ccccc3)ncnc2cc1Cl.
What is the InChIKey of N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine?
The InChIKey is MBYCVNNODSDEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c17-13-9-14-12(8-15(13)22(23)24)16(21-10-20-14)19-7-6-18-11-4-2-1-3-5-11/h1-5,8-10,18H,6-7H2,(H,19,20,21).
What are the key properties of N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine?
N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine has a molecular weight of 343.77 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine is sourced from PubChem (CID 70098751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).