N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline

C17H16N4O2 — CID 59130255

IUPACN,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline
SMILESC=C1NN=C(c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C17H16N4O2/c1-11-13-6-4-5-7-14(13)17(19-18-11)12-8-9-15(20(2)3)16(10-12)21(22)23/h4-10,18H,1H2,2-3H3
InChIKeyZFAXRMHHLYSCCU-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.99
Rot. Bonds3

About N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline

N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline (PubChem CID 59130255) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline
PubChem CID59130255
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline
SMILESC=C1NN=C(c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C17H16N4O2/c1-11-13-6-4-5-7-14(13)17(19-18-11)12-8-9-15(20(2)3)16(10-12)21(22)23/h4-10,18H,1H2,2-3H3
InChIKeyZFAXRMHHLYSCCU-UHFFFAOYSA-N
XLogP2.99
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one
CID 143806199
N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline
CID 124908589
N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline
CID 118668773
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline
CID 46265020
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
N-methyl-N-(2-nitro-4-phenylphenyl)acetamide
CID 70088982
N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264878
[4-(dimethylamino)-3-nitrophenyl]arsonic acid
CID 131862031
1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one
CID 159036550
N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane
CID 144800518
3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 134109320
N,N-dimethyl-3-nitropyridin-4-amine
CID 3760629

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline?
The IUPAC name of N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline (CID 59130255) is N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline?
The canonical SMILES for N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline is C=C1NN=C(c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline?
The InChIKey is ZFAXRMHHLYSCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-13-6-4-5-7-14(13)17(19-18-11)12-8-9-15(20(2)3)16(10-12)21(22)23/h4-10,18H,1H2,2-3H3.
What are the key properties of N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline?
N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline has a molecular weight of 308.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 59130255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).